10-(2,5-dichloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C22H26Cl2N4O — CID 22177836

IUPAC10-(2,5-dichloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCC(CC)Nc1c2c(nc3c(-c4cc(Cl)c(OC)cc4Cl)c(C)nn13)CCC2
InChIInChI=1S/C22H26Cl2N4O/c1-5-13(6-2)25-21-14-8-7-9-18(14)26-22-20(12(3)27-28(21)22)15-10-17(24)19(29-4)11-16(15)23/h10-11,13,25H,5-9H2,1-4H3
InChIKeyZDVRDURICDTJDL-UHFFFAOYSA-N
MW433.38 g/mol
LogP6.11
Rot. Bonds6

About 10-(2,5-dichloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

10-(2,5-dichloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 22177836) has the molecular formula C22H26Cl2N4O and a molecular weight of 433.38 g/mol. Its IUPAC name is 10-(2,5-dichloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound Name10-(2,5-dichloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID22177836
Molecular FormulaC22H26Cl2N4O
Molecular Weight433.38 g/mol
Exact Mass432.15
IUPAC Name10-(2,5-dichloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCC(CC)Nc1c2c(nc3c(-c4cc(Cl)c(OC)cc4Cl)c(C)nn13)CCC2
InChIInChI=1S/C22H26Cl2N4O/c1-5-13(6-2)25-21-14-8-7-9-18(14)26-22-20(12(3)27-28(21)22)15-10-17(24)19(29-4)11-16(15)23/h10-11,13,25H,5-9H2,1-4H3
InChIKeyZDVRDURICDTJDL-UHFFFAOYSA-N
XLogP6.11
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.38
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-(2,5-dichloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2,5-dichloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of 10-(2,5-dichloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 22177836) is 10-(2,5-dichloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for 10-(2,5-dichloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for 10-(2,5-dichloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CCC(CC)Nc1c2c(nc3c(-c4cc(Cl)c(OC)cc4Cl)c(C)nn13)CCC2.
What is the InChIKey of 10-(2,5-dichloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is ZDVRDURICDTJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4O/c1-5-13(6-2)25-21-14-8-7-9-18(14)26-22-20(12(3)27-28(21)22)15-10-17(24)19(29-4)11-16(15)23/h10-11,13,25H,5-9H2,1-4H3.
What are the key properties of 10-(2,5-dichloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
10-(2,5-dichloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 433.38 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,5-dichloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 22177836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).